1-[6-chloro-4-(3-chlorophenyl)quinolin-3-yl]-3-(2,4-difluorophenyl)urea

C22H13Cl2F2N3O — CID 10321218

IUPAC1-[6-chloro-4-(3-chlorophenyl)quinolin-3-yl]-3-(2,4-difluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1F)Nc1cnc2ccc(Cl)cc2c1-c1cccc(Cl)c1
InChIInChI=1S/C22H13Cl2F2N3O/c23-13-3-1-2-12(8-13)21-16-9-14(24)4-6-18(16)27-11-20(21)29-22(30)28-19-7-5-15(25)10-17(19)26/h1-11H,(H2,28,29,30)
InChIKeyPWAPFWGSOGTQNG-UHFFFAOYSA-N
MW444.27 g/mol
LogP7.13
Rot. Bonds3

About 1-[6-chloro-4-(3-chlorophenyl)quinolin-3-yl]-3-(2,4-difluorophenyl)urea

1-[6-chloro-4-(3-chlorophenyl)quinolin-3-yl]-3-(2,4-difluorophenyl)urea (PubChem CID 10321218) has the molecular formula C22H13Cl2F2N3O and a molecular weight of 444.27 g/mol. Its IUPAC name is 1-[6-chloro-4-(3-chlorophenyl)quinolin-3-yl]-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[6-chloro-4-(3-chlorophenyl)quinolin-3-yl]-3-(2,4-difluorophenyl)urea
PubChem CID10321218
Molecular FormulaC22H13Cl2F2N3O
Molecular Weight444.27 g/mol
Exact Mass443.04
IUPAC Name1-[6-chloro-4-(3-chlorophenyl)quinolin-3-yl]-3-(2,4-difluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1F)Nc1cnc2ccc(Cl)cc2c1-c1cccc(Cl)c1
InChIInChI=1S/C22H13Cl2F2N3O/c23-13-3-1-2-12(8-13)21-16-9-14(24)4-6-18(16)27-11-20(21)29-22(30)28-19-7-5-15(25)10-17(19)26/h1-11H,(H2,28,29,30)
InChIKeyPWAPFWGSOGTQNG-UHFFFAOYSA-N
XLogP7.13
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.27
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-4-(3-chlorophenyl)quinolin-3-yl]-3-(2,4-difluorophenyl)urea?
The IUPAC name of 1-[6-chloro-4-(3-chlorophenyl)quinolin-3-yl]-3-(2,4-difluorophenyl)urea (CID 10321218) is 1-[6-chloro-4-(3-chlorophenyl)quinolin-3-yl]-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-[6-chloro-4-(3-chlorophenyl)quinolin-3-yl]-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-[6-chloro-4-(3-chlorophenyl)quinolin-3-yl]-3-(2,4-difluorophenyl)urea is O=C(Nc1ccc(F)cc1F)Nc1cnc2ccc(Cl)cc2c1-c1cccc(Cl)c1.
What is the InChIKey of 1-[6-chloro-4-(3-chlorophenyl)quinolin-3-yl]-3-(2,4-difluorophenyl)urea?
The InChIKey is PWAPFWGSOGTQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2F2N3O/c23-13-3-1-2-12(8-13)21-16-9-14(24)4-6-18(16)27-11-20(21)29-22(30)28-19-7-5-15(25)10-17(19)26/h1-11H,(H2,28,29,30).
What are the key properties of 1-[6-chloro-4-(3-chlorophenyl)quinolin-3-yl]-3-(2,4-difluorophenyl)urea?
1-[6-chloro-4-(3-chlorophenyl)quinolin-3-yl]-3-(2,4-difluorophenyl)urea has a molecular weight of 444.27 g/mol, XLogP of 7.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-4-(3-chlorophenyl)quinolin-3-yl]-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 10321218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).